Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina


This entry provides the most stable defect configurations of hydrogen, carbon, and nitrogen impurities in alumina, which are identified through ab initio molecular dynamics in various charge states and structural relaxations with the PBE functional. The structural configurations related to carbon and nitrogen impurities are found to depend on the total charge set in the simulation cell.

DOI http://dx.doi.org/doi:10.24435/materialscloud:2019.0027/v1
Source https://archive.materialscloud.org/2019.0027/v1
Metadata Access https://archive.materialscloud.org/xml?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:2019.0027/v1
Creator Pasquarello, Alfredo;Guo, Zhendong;Ambrosio, Francesco
Publisher Materials Cloud
Publication Year 2019
Rights Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode;info:eu-repo/semantics/openAccess
OpenAccess true
Contact Materials Cloud
Language English
Resource Type Dataset
Discipline Engineering